MMsINC Database Search


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MMsINC code: MMs01015696

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCn1c2ncccc2nc1CCC(=O)Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C20H24N4O2/c1-14-11-15(2)13-16(12-14)22-19(25)7-6-18-23-17-5-4-8-21-20(17)24(18)9-10-26-3/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5899 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.51319	SlogP: 3.53221	Reactive groups: 0

Topological Properties
Globularity: 0.0486143	Sterimol/B1: 2.49039	Sterimol/B2: 4.60948	Sterimol/B3: 4.82106
Sterimol/B4: 6.84771	Sterimol/L: 18.2644

Surface and Volume Properties
Accessible surface: 662.408	Positive charged surface: 478.829	Negative charged surface: 183.579	Volume: 354
Hydrophobic surface: 579.857	Hydrophilic surface: 82.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.