MMsINC Database Search


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MMsINC code: MMs00078290

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)CN1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H21N3O/c24-20-17-11-5-6-12-18(17)21-19(15-22-13-7-2-8-14-22)23(20)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9377 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.56136	SlogP: 3.8629	Reactive groups: 0

Topological Properties
Globularity: 0.120027	Sterimol/B1: 2.52065	Sterimol/B2: 3.58212	Sterimol/B3: 3.74912
Sterimol/B4: 11.4453	Sterimol/L: 12.7612

Surface and Volume Properties
Accessible surface: 563.563	Positive charged surface: 374.114	Negative charged surface: 189.449	Volume: 320
Hydrophobic surface: 524.409	Hydrophilic surface: 39.154

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

MMs00078291
ASINEX-ZINC00121046