MMsINC Database Search


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MMsINC code: MMs02303299

Type: Neutral
Formula: C₁₇H₂₃N₂+

SMILES:

[NH2+](C(Cc1ccccc1)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C17H22N2/c1-18-17(13-14-7-5-4-6-8-14)15-9-11-16(12-10-15)19(2)3/h4-12,17-18H,13H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3658 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -2.85777	SlogP: 2.32507	Reactive groups: 0

Topological Properties
Globularity: 0.08415	Sterimol/B1: 2.09852	Sterimol/B2: 2.44772	Sterimol/B3: 5.42205
Sterimol/B4: 5.73404	Sterimol/L: 16.7753

Surface and Volume Properties
Accessible surface: 531.8	Positive charged surface: 399.192	Negative charged surface: 132.608	Volume: 289.75
Hydrophobic surface: 488.194	Hydrophilic surface: 43.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02303300
NCID-ZINC01667132