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VITASM-ZINC04700407

MMsINC code: MMs03958188

Type: Neutral
Formula: C₂₈H₃₂N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CN1CCC(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C28H32N2O2/c1-22-7-9-23(10-8-22)19-29-28(31)26-15-17-30(18-16-26)20-24-11-13-27(14-12-24)32-21-25-5-3-2-4-6-25/h2-14,26H,15-21H2,1H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5894 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.576 g/mol	logS: -5.79786	SlogP: 5.90162	Reactive groups: 0

Topological Properties
Globularity: 0.0413042	Sterimol/B1: 2.26409	Sterimol/B2: 2.93326	Sterimol/B3: 5.06337
Sterimol/B4: 10.6816	Sterimol/L: 22.0955

Surface and Volume Properties
Accessible surface: 807.55	Positive charged surface: 526.575	Negative charged surface: 280.975	Volume: 449.125
Hydrophobic surface: 747.877	Hydrophilic surface: 59.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03958189
VITASM-ZINC04700407