MMsINC Database Search


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MMsINC code: MMs03238529

Type: Neutral
Formula: C₂₁H₂₇N₃

SMILES:

n1c2c(ccc(N(C)C)c2)c(c2c1cc(N(C)C)cc2)C(CC)C

InChI:

InChI=1/C21H27N3/c1-7-14(2)21-17-10-8-15(23(3)4)12-19(17)22-20-13-16(24(5)6)9-11-18(20)21/h8-14H,7H2,1-6H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.242 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -5.6945	SlogP: 5.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0429276	Sterimol/B1: 1.969	Sterimol/B2: 2.42503	Sterimol/B3: 4.81981
Sterimol/B4: 10.2207	Sterimol/L: 16.5013

Surface and Volume Properties
Accessible surface: 598.062	Positive charged surface: 467.11	Negative charged surface: 122.343	Volume: 346
Hydrophobic surface: 529.465	Hydrophilic surface: 68.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.