MMsINC Database Search


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MMsINC code: MMs02395648

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c2c(cccc2)c(cc1N(C)C)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H23N3/c1-23(2)18-13-10-16(11-14-18)9-12-17-15-21(24(3)4)22-20-8-6-5-7-19(17)20/h5-15H,1-4H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.641 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -5.01368	SlogP: 4.5372	Reactive groups: 0

Topological Properties
Globularity: 0.236014	Sterimol/B1: 3.94657	Sterimol/B2: 5.2187	Sterimol/B3: 5.34792
Sterimol/B4: 6.03424	Sterimol/L: 14.5801

Surface and Volume Properties
Accessible surface: 569.743	Positive charged surface: 431.129	Negative charged surface: 135.588	Volume: 337.375
Hydrophobic surface: 553.557	Hydrophilic surface: 16.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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.