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ENAMINE-ZINC02939297

MMsINC code: MMs01288600

Type: Neutral
Formula: C₂₅H₂₇N₅O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C25H27N5O/c1-2-30-22-8-4-3-7-20(22)21-17-19(10-11-23(21)30)27-25(31)18-28-13-15-29(16-14-28)24-9-5-6-12-26-24/h3-12,17H,2,13-16,18H2,1H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.318 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.525 g/mol	logS: -4.76637	SlogP: 4.2365	Reactive groups: 0

Topological Properties
Globularity: 0.0230442	Sterimol/B1: 3.03373	Sterimol/B2: 3.91428	Sterimol/B3: 4.69045
Sterimol/B4: 6.82364	Sterimol/L: 20.7695

Surface and Volume Properties
Accessible surface: 714.601	Positive charged surface: 493.378	Negative charged surface: 211	Volume: 412.5
Hydrophobic surface: 628.801	Hydrophilic surface: 85.8

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: 1

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Ions/Tautomers related molecules

MMs01288601
ENAMINE-ZINC02939297