MMsINC Database Search


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MMsINC code: MMs02700671

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O=C(N(Cc1n2C=C(C=Cc2nc1-c1ccc(cc1)CC)C)C)CC(C)C

InChI:

InChI=1/C23H29N3O/c1-6-18-8-10-19(11-9-18)23-20(15-25(5)22(27)13-16(2)3)26-14-17(4)7-12-21(26)24-23/h7-12,14,16H,6,13,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.543 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -5.44962	SlogP: 5.27097	Reactive groups: 0

Topological Properties
Globularity: 0.0855281	Sterimol/B1: 3.74931	Sterimol/B2: 3.843	Sterimol/B3: 6.35839
Sterimol/B4: 6.52641	Sterimol/L: 16.5766

Surface and Volume Properties
Accessible surface: 652.043	Positive charged surface: 445.98	Negative charged surface: 206.063	Volume: 384.375
Hydrophobic surface: 551.856	Hydrophilic surface: 100.187

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.