MMsINC Database Search


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MMsINC code: MMs00816680

Type: Ionized
Formula: C₁₇H₂₂N₃+

SMILES:

[NH+]1(CCN(CC1)c1ncccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C17H21N3/c1-15-5-7-16(8-6-15)14-19-10-12-20(13-11-19)17-4-2-3-9-18-17/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7045 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -2.62957	SlogP: 1.56152	Reactive groups: 0

Topological Properties
Globularity: 0.0598673	Sterimol/B1: 2.97392	Sterimol/B2: 3.05993	Sterimol/B3: 4.24045
Sterimol/B4: 5.66693	Sterimol/L: 17.6694

Surface and Volume Properties
Accessible surface: 540.624	Positive charged surface: 400.668	Negative charged surface: 139.956	Volume: 291.125
Hydrophobic surface: 496.585	Hydrophilic surface: 44.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00816678
CHEMBRIDGE-ZINC04977778