MMsINC Database Search


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MMsINC code: MMs03542653

Type: Neutral
Formula: C₂₅H₃₀N₄

SMILES:

n1ccccc1N1CCN(CC1)CCNC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H30N4/c1-3-9-22(10-4-1)21-24(23-11-5-2-6-12-23)26-15-16-28-17-19-29(20-18-28)25-13-7-8-14-27-25/h1-14,24,26H,15-21H2/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.041 kcal/mol

Physical Properties
Molecular Weight: 386.543 g/mol	logS: -3.77635	SlogP: 3.87267	Reactive groups: 0

Topological Properties
Globularity: 0.100972	Sterimol/B1: 2.54089	Sterimol/B2: 4.18891	Sterimol/B3: 4.19725
Sterimol/B4: 11.6619	Sterimol/L: 17.2793

Surface and Volume Properties
Accessible surface: 720.092	Positive charged surface: 499.795	Negative charged surface: 220.297	Volume: 411.625
Hydrophobic surface: 693.408	Hydrophilic surface: 26.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03542654
PUBCHEM-ZINC06096548