MMsINC Database Search


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MMsINC code: MMs01069404

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O=C1N(C=C(NC(=O)N(C)C2CCCCC2)c2c1cccc2)CC(C)C

InChI:

InChI=1/C21H29N3O2/c1-15(2)13-24-14-19(17-11-7-8-12-18(17)20(24)25)22-21(26)23(3)16-9-5-4-6-10-16/h7-8,11-12,14-16H,4-6,9-10,13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0337 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.99523	SlogP: 4.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0783882	Sterimol/B1: 2.18	Sterimol/B2: 3.14848	Sterimol/B3: 4.77543
Sterimol/B4: 9.38621	Sterimol/L: 16.9641

Surface and Volume Properties
Accessible surface: 624.863	Positive charged surface: 447.654	Negative charged surface: 177.21	Volume: 363.875
Hydrophobic surface: 530.298	Hydrophilic surface: 94.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.