MMsINC Database Search


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MMsINC code: MMs01173785

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NC(C)c1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C24H24N4O/c1-17-9-7-12-20(15-17)28-23(16-21(26-28)22-13-8-14-27(22)3)24(29)25-18(2)19-10-5-4-6-11-19/h4-16,18H,1-3H3,(H,25,29)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3593 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.10808	SlogP: 5.13192	Reactive groups: 0

Topological Properties
Globularity: 0.0711134	Sterimol/B1: 3.22739	Sterimol/B2: 3.25833	Sterimol/B3: 4.19861
Sterimol/B4: 11.0015	Sterimol/L: 16.922

Surface and Volume Properties
Accessible surface: 699.838	Positive charged surface: 406.209	Negative charged surface: 293.628	Volume: 390.125
Hydrophobic surface: 617.779	Hydrophilic surface: 82.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.