MMsINC Database Search


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MMsINC code: MMs02020267

Type: Neutral
Formula: C₂₈H₃₂N₂O₂

SMILES:

O(Cc1nc2c(n1Cc1ccc(OCCC)cc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H32N2O2/c1-5-18-31-23-14-10-21(11-15-23)19-30-26-9-7-6-8-25(26)29-27(30)20-32-24-16-12-22(13-17-24)28(2,3)4/h6-17H,5,18-20H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.537 kcal/mol

Physical Properties
Molecular Weight: 428.576 g/mol	logS: -7.71553	SlogP: 7.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0693363	Sterimol/B1: 2.51805	Sterimol/B2: 3.47596	Sterimol/B3: 4.55354
Sterimol/B4: 12.8419	Sterimol/L: 16.9999

Surface and Volume Properties
Accessible surface: 753.123	Positive charged surface: 482.845	Negative charged surface: 270.278	Volume: 450.125
Hydrophobic surface: 629.916	Hydrophilic surface: 123.207

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