MMsINC Database Search


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MMsINC code: MMs01609848

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-26-20-9-5-4-8-19(20)23-10-12-24(13-11-23)21(25)14-16-15-22-18-7-3-2-6-17(16)18/h2-9,15,22H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.592 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.69736	SlogP: 3.06777	Reactive groups: 0

Topological Properties
Globularity: 0.0401458	Sterimol/B1: 2.54125	Sterimol/B2: 3.17482	Sterimol/B3: 4.08872
Sterimol/B4: 7.4316	Sterimol/L: 18.5817

Surface and Volume Properties
Accessible surface: 631.914	Positive charged surface: 441.52	Negative charged surface: 187.043	Volume: 346.875
Hydrophobic surface: 545.154	Hydrophilic surface: 86.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.