MMsINC Database Search


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MMsINC code: MMs01171431

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N(C(=O)CC)CCCC)C

InChI:

InChI=1/C24H29N3O2/c1-4-6-16-26(22(28)5-2)18(3)23-25-21-15-11-10-14-20(21)24(29)27(23)17-19-12-8-7-9-13-19/h7-15,18H,4-6,16-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.235 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -5.50048	SlogP: 5.0662	Reactive groups: 0

Topological Properties
Globularity: 0.155509	Sterimol/B1: 3.98419	Sterimol/B2: 4.72098	Sterimol/B3: 6.34731
Sterimol/B4: 7.11857	Sterimol/L: 16.1095

Surface and Volume Properties
Accessible surface: 655.621	Positive charged surface: 409.741	Negative charged surface: 245.88	Volume: 400.625
Hydrophobic surface: 548.568	Hydrophilic surface: 107.053

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

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.