MMsINC Database Search


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MMsINC code: MMs00473559

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)N1CCN(CC1)c1cccc(C)c1C)C

InChI:

InChI=1/C23H26N4O2/c1-16-7-6-10-21(17(16)2)25-11-13-26(14-12-25)22(28)18(3)27-15-24-20-9-5-4-8-19(20)23(27)29/h4-10,15,18H,11-14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.726 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.88051	SlogP: 3.15634	Reactive groups: 0

Topological Properties
Globularity: 0.0516079	Sterimol/B1: 3.41048	Sterimol/B2: 4.14676	Sterimol/B3: 4.95951
Sterimol/B4: 5.07263	Sterimol/L: 20.1719

Surface and Volume Properties
Accessible surface: 663.052	Positive charged surface: 425.293	Negative charged surface: 237.759	Volume: 384.625
Hydrophobic surface: 552.685	Hydrophilic surface: 110.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.