MMsINC Database Search


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MMsINC code: MMs00900317

Type: Neutral
Formula: C₂₅H₂₈N₄

SMILES:

n1cnc2n(cc(c2c1N(CCC)CCC)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H28N4/c1-4-15-28(16-5-2)24-23-22(20-9-7-6-8-10-20)17-29(25(23)27-18-26-24)21-13-11-19(3)12-14-21/h6-14,17-18H,4-5,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.976 kcal/mol

Physical Properties
Molecular Weight: 384.527 g/mol	logS: -7.7295	SlogP: 6.02232	Reactive groups: 0

Topological Properties
Globularity: 0.156315	Sterimol/B1: 2.40781	Sterimol/B2: 2.50471	Sterimol/B3: 7.13106
Sterimol/B4: 9.75397	Sterimol/L: 16.9747

Surface and Volume Properties
Accessible surface: 682.255	Positive charged surface: 453.923	Negative charged surface: 226.657	Volume: 405.75
Hydrophobic surface: 579.856	Hydrophilic surface: 102.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.