MMsINC Database Search


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MMsINC code: MMs00962266

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H23N3O2/c1-19-13-14(15-4-2-3-5-16(15)19)12-17(21)18-6-7-20-8-10-22-11-9-20/h2-5,13H,6-12H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8949 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -1.94137	SlogP: 0.11127	Reactive groups: 0

Topological Properties
Globularity: 0.0967752	Sterimol/B1: 2.56507	Sterimol/B2: 2.9536	Sterimol/B3: 5.67906
Sterimol/B4: 7.15282	Sterimol/L: 16.3808

Surface and Volume Properties
Accessible surface: 578.557	Positive charged surface: 449.302	Negative charged surface: 124.595	Volume: 312.5
Hydrophobic surface: 491.331	Hydrophilic surface: 87.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00962265
CHEMDIV-ZINC04901728