MMsINC Database Search


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MMsINC code: MMs02650993

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C19H23N3O2/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(9-7-17)22(23)24/h3-9H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.038 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.55154	SlogP: 3.80024	Reactive groups: 0

Topological Properties
Globularity: 0.104415	Sterimol/B1: 3.01032	Sterimol/B2: 4.22121	Sterimol/B3: 4.47591
Sterimol/B4: 4.94886	Sterimol/L: 17.5517

Surface and Volume Properties
Accessible surface: 587.445	Positive charged surface: 354.401	Negative charged surface: 233.044	Volume: 324.25
Hydrophobic surface: 488.851	Hydrophilic surface: 98.594

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

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Ions/Tautomers related molecules

MMs02650994
PUBCHEM-ZINC00292343