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MMsINC code: MMs02088141

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C21H20N4O/c26-21(16-7-2-1-3-8-16)22-18-10-6-9-17(15-18)19-11-12-20(24-23-19)25-13-4-5-14-25/h1-3,6-12,15H,4-5,13-14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.721 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.27578	SlogP: 3.9961	Reactive groups: 0

Topological Properties
Globularity: 0.0195411	Sterimol/B1: 3.04029	Sterimol/B2: 3.17006	Sterimol/B3: 3.21796
Sterimol/B4: 9.14892	Sterimol/L: 18.2666

Surface and Volume Properties
Accessible surface: 618.844	Positive charged surface: 372.474	Negative charged surface: 241.078	Volume: 341.25
Hydrophobic surface: 528.3	Hydrophilic surface: 90.544

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.