MMsINC Database Search


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MMsINC code: MMs01184444

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC=C)NC(C)C

InChI:

InChI=1/C20H28N4O/c1-6-10-24(20(25)22-15(2)3)14-19-21-9-11-23(19)13-18-12-16(4)7-8-17(18)5/h6-9,11-12,15H,1,10,13-14H2,2-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4263 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -3.46268	SlogP: 4.18704	Reactive groups: 0

Topological Properties
Globularity: 0.258645	Sterimol/B1: 2.07094	Sterimol/B2: 2.63132	Sterimol/B3: 7.41447
Sterimol/B4: 7.83847	Sterimol/L: 14.69

Surface and Volume Properties
Accessible surface: 625.516	Positive charged surface: 418.098	Negative charged surface: 207.418	Volume: 362.625
Hydrophobic surface: 486.827	Hydrophilic surface: 138.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.