MMsINC Database Search


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MMsINC code: MMs00105887

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O1CCN(CC1)c1nc(cc(n1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O/c1-16-7-9-18(10-8-16)20-15-19(17-5-3-2-4-6-17)22-21(23-20)24-11-13-25-14-12-24/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.622 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -6.37265	SlogP: 3.95562	Reactive groups: 0

Topological Properties
Globularity: 0.0230141	Sterimol/B1: 2.95857	Sterimol/B2: 3.20655	Sterimol/B3: 6.47495
Sterimol/B4: 7.50308	Sterimol/L: 15.2096

Surface and Volume Properties
Accessible surface: 606.1	Positive charged surface: 382.181	Negative charged surface: 213.298	Volume: 334.375
Hydrophobic surface: 553.497	Hydrophilic surface: 52.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.