MMsINC Database Search


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MMsINC code: MMs00267034

Type: Ionized
Formula: C₁₉H₂₄N₃O+

SMILES:

OC(CN1CC[NH2+]CC1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H23N3O/c23-15(13-21-11-9-20-10-12-21)14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-8,15,20,23H,9-14H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.62 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -3.00221	SlogP: 1.3008	Reactive groups: 0

Topological Properties
Globularity: 0.0943667	Sterimol/B1: 2.5134	Sterimol/B2: 3.7584	Sterimol/B3: 3.93742
Sterimol/B4: 9.19207	Sterimol/L: 15.1105

Surface and Volume Properties
Accessible surface: 569.86	Positive charged surface: 403.003	Negative charged surface: 154.697	Volume: 322.5
Hydrophobic surface: 486.908	Hydrophilic surface: 82.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00267033
ASINEX-ZINC02272014