MMsINC Database Search


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MMsINC code: MMs00105113

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1C)c1cccnc1

InChI:

InChI=1/C18H21N3O/c1-15-5-2-3-6-17(15)14-20-9-11-21(12-10-20)18(22)16-7-4-8-19-13-16/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.289 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.45543	SlogP: 2.61442	Reactive groups: 0

Topological Properties
Globularity: 0.065652	Sterimol/B1: 2.20324	Sterimol/B2: 3.16166	Sterimol/B3: 4.05971
Sterimol/B4: 6.3087	Sterimol/L: 16.6679

Surface and Volume Properties
Accessible surface: 543.19	Positive charged surface: 380.889	Negative charged surface: 162.302	Volume: 301
Hydrophobic surface: 488.11	Hydrophilic surface: 55.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00105114
ASINEX-ZINC00273105