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MMsINC code: MMs02121995

Type: Ionized
Formula: C₁₈H₂₅N₃O+2

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1([NH2+]CC3)C2CC[NH+](C1)CC2

InChI:

InChI=1/C18H23N3O/c1-22-13-2-3-16-15(10-13)14-4-7-19-18(17(14)20-16)11-21-8-5-12(18)6-9-21/h2-3,10,12,19-20H,4-9,11H2,1H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.893 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -2.42911	SlogP: 0.11127	Reactive groups: 0

Topological Properties
Globularity: 0.0740409	Sterimol/B1: 3.55555	Sterimol/B2: 3.89643	Sterimol/B3: 4.10749
Sterimol/B4: 5.61473	Sterimol/L: 16.0741

Surface and Volume Properties
Accessible surface: 527.583	Positive charged surface: 435.645	Negative charged surface: 85.8179	Volume: 305
Hydrophobic surface: 436.329	Hydrophilic surface: 91.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02121994
KEYORGANICS-ZINC04089648