MMsINC Database Search


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MMsINC code: MMs00842348

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NC1CCCCC1)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H21N3O/c25-21(23-16-8-2-1-3-9-16)18-13-20(15-7-6-12-22-14-15)24-19-11-5-4-10-17(18)19/h4-7,10-14,16H,1-3,8-9H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9572 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.72773	SlogP: 4.3593	Reactive groups: 0

Topological Properties
Globularity: 0.0353176	Sterimol/B1: 2.46804	Sterimol/B2: 3.14128	Sterimol/B3: 3.53858
Sterimol/B4: 11.0598	Sterimol/L: 16.1757

Surface and Volume Properties
Accessible surface: 595.312	Positive charged surface: 393.869	Negative charged surface: 190.371	Volume: 330.5
Hydrophobic surface: 535.79	Hydrophilic surface: 59.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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.