MMsINC Database Search


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MMsINC code: MMs00259262

Type: Neutral
Formula: C₂₅H₂₈N₃+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)CCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C25H27N3/c1-2-9-21(10-3-1)27-19-17-26(18-20-27)15-8-16-28-24-13-6-4-11-22(24)23-12-5-7-14-25(23)28/h1-7,9-14H,8,15-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.626 kcal/mol

Physical Properties
Molecular Weight: 370.52 g/mol	logS: -5.36133	SlogP: 3.8561	Reactive groups: 0

Topological Properties
Globularity: 0.0478314	Sterimol/B1: 2.96782	Sterimol/B2: 4.23254	Sterimol/B3: 5.12245
Sterimol/B4: 6.69294	Sterimol/L: 19.1801

Surface and Volume Properties
Accessible surface: 688.455	Positive charged surface: 443.139	Negative charged surface: 233.754	Volume: 396.5
Hydrophobic surface: 653.288	Hydrophilic surface: 35.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00259263
ASINEX-ZINC01866635