MMsINC Database Search


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MMsINC code: MMs00841910

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC1CCCC1)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C21H23N3O/c1-14-6-5-9-18(12-14)24-15(2)22-19-13-16(10-11-20(19)24)21(25)23-17-7-3-4-8-17/h5-6,9-13,17H,3-4,7-8H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8988 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.09071	SlogP: 4.31474	Reactive groups: 0

Topological Properties
Globularity: 0.0591823	Sterimol/B1: 2.11414	Sterimol/B2: 2.65811	Sterimol/B3: 5.80017
Sterimol/B4: 7.08895	Sterimol/L: 18.0185

Surface and Volume Properties
Accessible surface: 621.773	Positive charged surface: 394.902	Negative charged surface: 226.871	Volume: 341.125
Hydrophobic surface: 561.442	Hydrophilic surface: 60.331

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.