MMsINC Database Search


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MMsINC code: MMs02877588

Type: Neutral
Formula: C₂₇H₂₉N₃O₂

SMILES:

O=C1N(N(C(=O)C1(CCCC)CN(C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H29N3O2/c1-3-4-20-27(21-28(2)22-14-8-5-9-15-22)25(31)29(23-16-10-6-11-17-23)30(26(27)32)24-18-12-7-13-19-24/h5-19H,3-4,20-21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.152 kcal/mol

Physical Properties
Molecular Weight: 427.548 g/mol	logS: -6.85784	SlogP: 5.2944	Reactive groups: 0

Topological Properties
Globularity: 0.539575	Sterimol/B1: 4.12358	Sterimol/B2: 5.21693	Sterimol/B3: 6.29317
Sterimol/B4: 7.99074	Sterimol/L: 14.9801

Surface and Volume Properties
Accessible surface: 667.676	Positive charged surface: 428.757	Negative charged surface: 238.919	Volume: 432.125
Hydrophobic surface: 610.118	Hydrophilic surface: 57.558

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.