MMsINC Database Search


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MMsINC code: MMs02547422

Type: Neutral
Formula: C₂₅H₂₆N₄

SMILES:

n12c(nc(-c3ccc(cc3)-c3ccccc3)c1CN1CCNCC1)C=C(C=C2)C

InChI:

InChI=1/C25H26N4/c1-19-11-14-29-23(18-28-15-12-26-13-16-28)25(27-24(29)17-19)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-11,14,17,26H,12-13,15-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.182 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -5.70783	SlogP: 4.7763	Reactive groups: 0

Topological Properties
Globularity: 0.0411982	Sterimol/B1: 2.48048	Sterimol/B2: 2.93305	Sterimol/B3: 4.17437
Sterimol/B4: 9.72038	Sterimol/L: 19.0271

Surface and Volume Properties
Accessible surface: 658.015	Positive charged surface: 415.273	Negative charged surface: 231.398	Volume: 393.125
Hydrophobic surface: 604.905	Hydrophilic surface: 53.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs02547423
OAKWOOD-ZINC02599639