MMsINC Database Search


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MMsINC code: MMs01185026

Type: Neutral
Formula: C₁₉H₂₈N₄O₂

SMILES:

O(CCN(Cc1nccn1Cc1cc(ccc1)C)C(=O)NC(C)C)C

InChI:

InChI=1/C19H28N4O2/c1-15(2)21-19(24)23(10-11-25-4)14-18-20-8-9-22(18)13-17-7-5-6-16(3)12-17/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6481 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -2.63517	SlogP: 3.33902	Reactive groups: 0

Topological Properties
Globularity: 0.0715915	Sterimol/B1: 3.61054	Sterimol/B2: 3.81544	Sterimol/B3: 5.76402
Sterimol/B4: 5.94117	Sterimol/L: 17.2218

Surface and Volume Properties
Accessible surface: 641.608	Positive charged surface: 475.489	Negative charged surface: 166.119	Volume: 359.125
Hydrophobic surface: 541.674	Hydrophilic surface: 99.934

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.