MMsINC Database Search


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MMsINC code: MMs01167526

Type: Neutral
Formula: C₂₄H₃₆N₄O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8676 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -4.02114	SlogP: 5.14017	Reactive groups: 0

Topological Properties
Globularity: 0.110029	Sterimol/B1: 4.16506	Sterimol/B2: 5.05913	Sterimol/B3: 5.59424
Sterimol/B4: 6.38896	Sterimol/L: 19.3463

Surface and Volume Properties
Accessible surface: 723.284	Positive charged surface: 493.41	Negative charged surface: 229.874	Volume: 434.375
Hydrophobic surface: 574.309	Hydrophilic surface: 148.975

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.