MMsINC Database Search


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MMsINC code: MMs00878357

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCC)CC(C)C

InChI:

InChI=1/C21H27N3O2/c1-5-6-11-22-20(25)16-13-24(12-14(2)3)21(26)19-18(16)15-9-7-8-10-17(15)23(19)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2837 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.11393	SlogP: 3.9065	Reactive groups: 0

Topological Properties
Globularity: 0.0380135	Sterimol/B1: 2.83464	Sterimol/B2: 3.67611	Sterimol/B3: 7.04281
Sterimol/B4: 7.69433	Sterimol/L: 16.6769

Surface and Volume Properties
Accessible surface: 647.724	Positive charged surface: 453.941	Negative charged surface: 187.54	Volume: 360.25
Hydrophobic surface: 536.494	Hydrophilic surface: 111.23

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.