MMsINC Database Search


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MMsINC code: MMs02081992

Type: Neutral
Formula: C₁₆H₂₁N₇

SMILES:

n1cnc2n(nnc2c1Nc1ccc(N(CC)CC)cc1C)C

InChI:

InChI=1/C16H21N7/c1-5-23(6-2)12-7-8-13(11(3)9-12)19-15-14-16(18-10-17-15)22(4)21-20-14/h7-10H,5-6H2,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1695 kcal/mol

Physical Properties
Molecular Weight: 311.393 g/mol	logS: -3.39191	SlogP: 3.01572	Reactive groups: 0

Topological Properties
Globularity: 0.046274	Sterimol/B1: 2.07731	Sterimol/B2: 2.53542	Sterimol/B3: 4.88653
Sterimol/B4: 7.52733	Sterimol/L: 16.9439

Surface and Volume Properties
Accessible surface: 576.873	Positive charged surface: 412.518	Negative charged surface: 164.354	Volume: 308.875
Hydrophobic surface: 398.024	Hydrophilic surface: 178.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.