MMsINC Database Search


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MMsINC code: MMs02612353

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(N(Cc1ncccc1)c1cc2cc([nH]c2cc1)C(C)(C)C)Nc1ccccc1

InChI:

InChI=1/C25H26N4O/c1-25(2,3)23-16-18-15-21(12-13-22(18)28-23)29(17-20-11-7-8-14-26-20)24(30)27-19-9-5-4-6-10-19/h4-16,28H,17H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.644 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -5.01734	SlogP: 6.3655	Reactive groups: 0

Topological Properties
Globularity: 0.0787697	Sterimol/B1: 2.63282	Sterimol/B2: 3.69468	Sterimol/B3: 5.38607
Sterimol/B4: 8.89307	Sterimol/L: 18.0721

Surface and Volume Properties
Accessible surface: 701.107	Positive charged surface: 437.335	Negative charged surface: 257.407	Volume: 403.5
Hydrophobic surface: 602.001	Hydrophilic surface: 99.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.