MMsINC Database Search


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MMsINC code: MMs02367137

Type: Neutral
Formula: C₂₁H₃₁N₃

SMILES:

N(C(CC)c1ccc(N(C)C)cc1)(CC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H31N3/c1-7-21(17-9-11-18(12-10-17)22(3)4)24(8-2)20-15-13-19(14-16-20)23(5)6/h9-16,21H,7-8H2,1-6H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.223 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -3.7912	SlogP: 4.8917	Reactive groups: 0

Topological Properties
Globularity: 0.22033	Sterimol/B1: 2.427	Sterimol/B2: 2.64934	Sterimol/B3: 5.97217
Sterimol/B4: 10.1562	Sterimol/L: 14.9553

Surface and Volume Properties
Accessible surface: 618.817	Positive charged surface: 492	Negative charged surface: 126.817	Volume: 361.25
Hydrophobic surface: 576.574	Hydrophilic surface: 42.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.