MMsINC Database Search


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MMsINC code: MMs01689745

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O=C(N)C[NH+](Cc1ccc(cc1)-c1ccccc1)C(C)C

InChI:

InChI=1/C18H22N2O/c1-14(2)20(13-18(19)21)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H2,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6868 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -4.5913	SlogP: 1.8986	Reactive groups: 0

Topological Properties
Globularity: 0.0720854	Sterimol/B1: 2.16478	Sterimol/B2: 3.08446	Sterimol/B3: 5.48672
Sterimol/B4: 6.85154	Sterimol/L: 16.459

Surface and Volume Properties
Accessible surface: 559.233	Positive charged surface: 359.9	Negative charged surface: 194.363	Volume: 308.375
Hydrophobic surface: 419.73	Hydrophilic surface: 139.503

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

MMs01689744
ENAMINE-ZINC06647992