MMsINC Database Search


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MMsINC code: MMs02965665

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N(CC(=O)NCCc2c3c([nH]c2)cccc3)C(=O)Nc2c1cccc2

InChI:

InChI=1/C20H18N4O3/c25-18(21-10-9-13-11-22-16-7-3-1-5-14(13)16)12-24-19(26)15-6-2-4-8-17(15)23-20(24)27/h1-8,11,22H,9-10,12H2,(H,21,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0947 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.12375	SlogP: 2.51447	Reactive groups: 0

Topological Properties
Globularity: 0.0660232	Sterimol/B1: 2.51866	Sterimol/B2: 3.51077	Sterimol/B3: 4.30151
Sterimol/B4: 6.88717	Sterimol/L: 18.7508

Surface and Volume Properties
Accessible surface: 627.68	Positive charged surface: 372.005	Negative charged surface: 250.955	Volume: 335.5
Hydrophobic surface: 439.42	Hydrophilic surface: 188.26

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.