MMsINC Database Search


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MMsINC code: MMs01418983

Type: Ionized
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(Nc1ccccc1CC)CN1CC[NH2+]CC1

InChI:

InChI=1/C14H21N3O/c1-2-12-5-3-4-6-13(12)16-14(18)11-17-9-7-15-8-10-17/h3-6,15H,2,7-11H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7515 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -2.05194	SlogP: 0.06647	Reactive groups: 0

Topological Properties
Globularity: 0.0853567	Sterimol/B1: 2.49387	Sterimol/B2: 3.4437	Sterimol/B3: 3.87258
Sterimol/B4: 7.57322	Sterimol/L: 14.4887

Surface and Volume Properties
Accessible surface: 510.256	Positive charged surface: 389.224	Negative charged surface: 121.032	Volume: 265.25
Hydrophobic surface: 404.067	Hydrophilic surface: 106.189

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:

MMs01418982
ENAMINE-ZINC03399180