MMsINC Database Search


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MMsINC code: MMs01778908

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

O=C1Nc2cc(ccc2C=C1C[NH2+]CCCC)C

InChI:

InChI=1/C15H20N2O/c1-3-4-7-16-10-13-9-12-6-5-11(2)8-14(12)17-15(13)18/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.29982 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.48545	SlogP: 1.69402	Reactive groups: 0

Topological Properties
Globularity: 0.0246164	Sterimol/B1: 2.57302	Sterimol/B2: 2.74775	Sterimol/B3: 3.83256
Sterimol/B4: 5.09121	Sterimol/L: 18.1215

Surface and Volume Properties
Accessible surface: 522.519	Positive charged surface: 375.895	Negative charged surface: 146.623	Volume: 263
Hydrophobic surface: 418.097	Hydrophilic surface: 104.422

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

search links for this molecule:

Parent related molecule:

MMs01778907
IBS-ZINC01851892