MMsINC Database Search


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MMsINC code: MMs02797920

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1Nc1ccccc1C

InChI:

InChI=1/C21H21N3O/c1-16-8-5-6-12-19(16)24-20-18(11-7-14-22-20)21(25)23-15-13-17-9-3-2-4-10-17/h2-12,14H,13,15H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.761 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.19429	SlogP: 4.10609	Reactive groups: 0

Topological Properties
Globularity: 0.0350234	Sterimol/B1: 2.29253	Sterimol/B2: 3.07697	Sterimol/B3: 4.28064
Sterimol/B4: 9.39453	Sterimol/L: 18.4087

Surface and Volume Properties
Accessible surface: 621.926	Positive charged surface: 386.779	Negative charged surface: 235.147	Volume: 335
Hydrophobic surface: 579.554	Hydrophilic surface: 42.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.