MMsINC Database Search


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MMsINC code: MMs00874710

Type: Neutral
Formula: C₂₃H₂₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CCCC)-c1ccc(cc1C)C

InChI:

InChI=1/C23H25N5/c1-4-5-6-18-8-10-19(11-9-18)27-22-20-14-26-28(23(20)25-15-24-22)21-12-7-16(2)13-17(21)3/h7-15H,4-6H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.042 kcal/mol

Physical Properties
Molecular Weight: 371.488 g/mol	logS: -7.63838	SlogP: 5.51851	Reactive groups: 0

Topological Properties
Globularity: 0.019486	Sterimol/B1: 2.18942	Sterimol/B2: 3.64777	Sterimol/B3: 4.3972
Sterimol/B4: 5.20157	Sterimol/L: 22.9085

Surface and Volume Properties
Accessible surface: 691.647	Positive charged surface: 472.596	Negative charged surface: 213.401	Volume: 380.5
Hydrophobic surface: 597.412	Hydrophilic surface: 94.235

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.