MMsINC Database Search


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MMsINC code: MMs02697209

Type: Neutral
Formula: C₂₀H₂₅N₃

SMILES:

n1c2c(n(CCC)c1Nc1ccc(cc1)C(CC)C)cccc2

InChI:

InChI=1/C20H25N3/c1-4-14-23-19-9-7-6-8-18(19)22-20(23)21-17-12-10-16(11-13-17)15(3)5-2/h6-13,15H,4-5,14H2,1-3H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6063 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -6.46921	SlogP: 5.9698	Reactive groups: 0

Topological Properties
Globularity: 0.0508157	Sterimol/B1: 2.18856	Sterimol/B2: 2.89219	Sterimol/B3: 4.19466
Sterimol/B4: 9.68621	Sterimol/L: 16.2725

Surface and Volume Properties
Accessible surface: 609.509	Positive charged surface: 402.616	Negative charged surface: 206.893	Volume: 331.75
Hydrophobic surface: 517.832	Hydrophilic surface: 91.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.