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MMsINC code: MMs00758290

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)C2CCC(CC2)CC)cc1

InChI:

InChI=1/C18H27N3O2/c1-2-15-3-5-16(6-4-15)19-11-13-20(14-12-19)17-7-9-18(10-8-17)21(22)23/h7-10,15-16H,2-6,11-14H2,1H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.293 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.65083	SlogP: 3.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0600742	Sterimol/B1: 2.5454	Sterimol/B2: 2.67987	Sterimol/B3: 4.62795
Sterimol/B4: 6.34647	Sterimol/L: 17.7611

Surface and Volume Properties
Accessible surface: 562.7	Positive charged surface: 377	Negative charged surface: 185.7	Volume: 319.75
Hydrophobic surface: 446.278	Hydrophilic surface: 116.422

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

MMs00758291
CHEMBRIDGE-ZINC03998546