MMsINC Database Search


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MMsINC code: MMs00420973

Type: Neutral
Formula: C₂₅H₂₆N₄

SMILES:

n12nc(cc1N=C(C=C2N1CCC(CC1)C)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H26N4/c1-18-8-10-21(11-9-18)23-16-24-26-22(20-6-4-3-5-7-20)17-25(29(24)27-23)28-14-12-19(2)13-15-28/h3-11,16-17,19H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.147 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -7.06226	SlogP: 5.52322	Reactive groups: 0

Topological Properties
Globularity: 0.0329129	Sterimol/B1: 3.41073	Sterimol/B2: 3.56398	Sterimol/B3: 7.25441
Sterimol/B4: 7.67198	Sterimol/L: 18.043

Surface and Volume Properties
Accessible surface: 693.487	Positive charged surface: 436.658	Negative charged surface: 256.829	Volume: 394.625
Hydrophobic surface: 631.596	Hydrophilic surface: 61.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.