MMsINC Database Search


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MMsINC code: MMs02137225

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1[nH]c2c(cc(cc2)CC)c1

InChI:

InChI=1/C17H23N3O2/c1-2-13-3-4-15-14(11-13)12-16(19-15)17(21)18-5-6-20-7-9-22-10-8-20/h3-4,11-12,19H,2,5-10H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5467 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.12795	SlogP: 0.37517	Reactive groups: 0

Topological Properties
Globularity: 0.0411923	Sterimol/B1: 2.32577	Sterimol/B2: 2.90682	Sterimol/B3: 4.47156
Sterimol/B4: 5.64538	Sterimol/L: 19.1108

Surface and Volume Properties
Accessible surface: 588.466	Positive charged surface: 437.665	Negative charged surface: 145.987	Volume: 311.25
Hydrophobic surface: 459.917	Hydrophilic surface: 128.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02137224
MAYBRIDGE-ZINC00130597