MMsINC Database Search


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MMsINC code: MMs01948704

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCCc1ccccc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O/c23-19(20-14-6-9-15-7-2-1-3-8-15)13-12-18-21-16-10-4-5-11-17(16)22-18/h1-5,7-8,10-11H,6,9,12-14H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6752 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.75706	SlogP: 3.24444	Reactive groups: 0

Topological Properties
Globularity: 0.0344904	Sterimol/B1: 2.72722	Sterimol/B2: 3.43974	Sterimol/B3: 4.10154
Sterimol/B4: 5.62749	Sterimol/L: 20.7722

Surface and Volume Properties
Accessible surface: 621.731	Positive charged surface: 401.896	Negative charged surface: 219.834	Volume: 315.75
Hydrophobic surface: 530.138	Hydrophilic surface: 91.593

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.