MMsINC Database Search


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MMsINC code: MMs00526683

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(C(=O)CC1n1c2cc(C)c(cc2nc1)C)c1cc(ccc1)C

InChI:

InChI=1/C20H19N3O2/c1-12-5-4-6-15(7-12)23-19(24)10-18(20(23)25)22-11-21-16-8-13(2)14(3)9-17(16)22/h4-9,11,18H,10H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8003 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.42886	SlogP: 3.56166	Reactive groups: 0

Topological Properties
Globularity: 0.061501	Sterimol/B1: 2.46057	Sterimol/B2: 2.98341	Sterimol/B3: 4.82035
Sterimol/B4: 5.98574	Sterimol/L: 17.3358

Surface and Volume Properties
Accessible surface: 590.303	Positive charged surface: 333.878	Negative charged surface: 256.426	Volume: 323.75
Hydrophobic surface: 492.633	Hydrophilic surface: 97.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.