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MMsINC code: MMs02267472

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(C(=O)C1N(CCC1)CC(N)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H26N2O2/c22-19(14-17-8-3-1-4-9-17)15-23-13-7-12-20(23)21(24)25-16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16,22H2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3607 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.73761	SlogP: 3.03057	Reactive groups: 0

Topological Properties
Globularity: 0.0883283	Sterimol/B1: 2.70552	Sterimol/B2: 3.17861	Sterimol/B3: 5.65027
Sterimol/B4: 7.24513	Sterimol/L: 19.574

Surface and Volume Properties
Accessible surface: 646.072	Positive charged surface: 431.313	Negative charged surface: 214.758	Volume: 352
Hydrophobic surface: 572.115	Hydrophilic surface: 73.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02267473
NCID-ZINC01618822