MMsINC Database Search


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MMsINC code: MMs01062105

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C21H23N3O/c1-4-17-18(5-2)23-20-13-16(11-12-19(20)22-17)21(25)24(3)14-15-9-7-6-8-10-15/h6-13H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.45 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.52244	SlogP: 4.29314	Reactive groups: 0

Topological Properties
Globularity: 0.0589167	Sterimol/B1: 3.60121	Sterimol/B2: 3.75753	Sterimol/B3: 4.2402
Sterimol/B4: 6.26539	Sterimol/L: 17.0003

Surface and Volume Properties
Accessible surface: 615.57	Positive charged surface: 400.24	Negative charged surface: 215.331	Volume: 344.125
Hydrophobic surface: 505.566	Hydrophilic surface: 110.004

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.