MMsINC Database Search


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MMsINC code: MMs01172434

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(C)C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C23H34N4O2/c1-17(2)14-26(15-21-11-8-12-25(21)6)22(28)16-27(18(3)4)23(29)24-20-10-7-9-19(5)13-20/h7-13,17-18H,14-16H2,1-6H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6053 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -3.50592	SlogP: 4.88622	Reactive groups: 0

Topological Properties
Globularity: 0.127797	Sterimol/B1: 3.57631	Sterimol/B2: 5.13046	Sterimol/B3: 5.38231
Sterimol/B4: 6.82502	Sterimol/L: 18.3968

Surface and Volume Properties
Accessible surface: 699.956	Positive charged surface: 459.3	Negative charged surface: 240.656	Volume: 420.25
Hydrophobic surface: 569.966	Hydrophilic surface: 129.99

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.