MMsINC Database Search


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MMsINC code: MMs00801009

Type: Neutral
Formula: C₂₈H₃₀N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1C

InChI:

InChI=1/C28H30N2O2/c1-22-10-8-9-15-26(22)28(32)29-18-16-25(17-19-29)27(31)30(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24/h2-15,25H,16-21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.971 kcal/mol

Physical Properties
Molecular Weight: 426.56 g/mol	logS: -5.81018	SlogP: 5.60902	Reactive groups: 0

Topological Properties
Globularity: 0.171548	Sterimol/B1: 3.20503	Sterimol/B2: 6.51308	Sterimol/B3: 6.69301
Sterimol/B4: 7.2096	Sterimol/L: 16.0371

Surface and Volume Properties
Accessible surface: 716.979	Positive charged surface: 430.813	Negative charged surface: 286.166	Volume: 437.875
Hydrophobic surface: 660.493	Hydrophilic surface: 56.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.