MMsINC Database Search


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MMsINC code: MMs01166990

Type: Neutral
Formula: C₂₄H₃₆N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CC(C)C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C24H36N4O2/c1-18(2)14-27(16-21-11-9-13-26(21)6)23(29)17-28(15-19(3)4)24(30)25-22-12-8-7-10-20(22)5/h7-13,18-19H,14-17H2,1-6H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0184 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -3.2688	SlogP: 5.13382	Reactive groups: 0

Topological Properties
Globularity: 0.206209	Sterimol/B1: 2.69567	Sterimol/B2: 4.39833	Sterimol/B3: 7.02334
Sterimol/B4: 7.37962	Sterimol/L: 16.5865

Surface and Volume Properties
Accessible surface: 721.798	Positive charged surface: 479.606	Negative charged surface: 242.191	Volume: 437.125
Hydrophobic surface: 593.877	Hydrophilic surface: 127.921

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.