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MMsINC code: MMs02547394

Type: Neutral
Formula: C₂₅H₂₆N₄

SMILES:

n12c(nc(-c3ccc(cc3)-c3ccccc3)c1CN1CCNCC1)C(=CC=C2)C

InChI:

InChI=1/C25H26N4/c1-19-6-5-15-29-23(18-28-16-13-26-14-17-28)24(27-25(19)29)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-12,15,26H,13-14,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.621 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -5.39438	SlogP: 4.7763	Reactive groups: 0

Topological Properties
Globularity: 0.0513895	Sterimol/B1: 2.15295	Sterimol/B2: 2.48483	Sterimol/B3: 4.71306
Sterimol/B4: 10.9175	Sterimol/L: 17.9341

Surface and Volume Properties
Accessible surface: 657.111	Positive charged surface: 419.073	Negative charged surface: 226.408	Volume: 393.5
Hydrophobic surface: 608.485	Hydrophilic surface: 48.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs02547397
OAKWOOD-ZINC02599630