MMsINC Database Search


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MMsINC code: MMs00591196

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c2c(CCC2)c(Nc2ccc(N(C)C)cc2)c2cc(ccc12)C

InChI:

InChI=1/C21H23N3/c1-14-7-12-20-18(13-14)21(17-5-4-6-19(17)23-20)22-15-8-10-16(11-9-15)24(2)3/h7-13H,4-6H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.289 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -4.56866	SlogP: 4.84146	Reactive groups: 0

Topological Properties
Globularity: 0.14693	Sterimol/B1: 2.21474	Sterimol/B2: 3.79451	Sterimol/B3: 4.63179
Sterimol/B4: 10.8587	Sterimol/L: 14.348

Surface and Volume Properties
Accessible surface: 595.293	Positive charged surface: 433.98	Negative charged surface: 159.005	Volume: 333
Hydrophobic surface: 560.706	Hydrophilic surface: 34.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.