MMsINC Database Search


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MMsINC code: MMs00773918

Type: Neutral
Formula: C₁₇H₂₃N₂+

SMILES:

[NH2+](C(Cc1ccccc1)C)CCc1ccc(N)cc1

InChI:

InChI=1/C17H22N2/c1-14(13-16-5-3-2-4-6-16)19-12-11-15-7-9-17(18)10-8-15/h2-10,14,19H,11-13,18H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5123 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -3.03992	SlogP: 2.00584	Reactive groups: 0

Topological Properties
Globularity: 0.0885544	Sterimol/B1: 1.98604	Sterimol/B2: 2.98751	Sterimol/B3: 4.44871
Sterimol/B4: 8.38701	Sterimol/L: 15.1339

Surface and Volume Properties
Accessible surface: 548.869	Positive charged surface: 367.483	Negative charged surface: 181.386	Volume: 288.375
Hydrophobic surface: 452.981	Hydrophilic surface: 95.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00773919
CHEMBRIDGE-ZINC04638864