MMsINC Database Search


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MMsINC code: MMs01159085

Type: Neutral
Formula: C₂₄H₃₆N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(C)C)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C24H36N4O2/c1-17(2)14-27(15-21-9-8-12-26(21)7)23(29)16-28(18(3)4)24(30)25-22-11-10-19(5)13-20(22)6/h8-13,17-18H,14-16H2,1-7H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6438 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -3.66639	SlogP: 5.19464	Reactive groups: 0

Topological Properties
Globularity: 0.140953	Sterimol/B1: 2.74794	Sterimol/B2: 4.36454	Sterimol/B3: 6.4622
Sterimol/B4: 7.16448	Sterimol/L: 18.3698

Surface and Volume Properties
Accessible surface: 728.043	Positive charged surface: 482.132	Negative charged surface: 245.911	Volume: 433.375
Hydrophobic surface: 601.106	Hydrophilic surface: 126.937

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.